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shiluslu

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Why did you use 29 refinement restraints in a structure with so few parameters? To which parameters were restraints applied?

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_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.069P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1271
_refine_ls_number_parameters      64
_refine_ls_number_restraints      29 _refine_ls_R_factor_all           0.1178
_refine_ls_R_factor_gt            0.0572
_refine_ls_wR_factor_ref          0.1472
_refine_ls_wR_factor_gt           0.1224
_refine_ls_goodness_of_fit_ref    1.004
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
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